GENERAL INFO
| Title: | cloransulam-methyl_CONF39_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430515 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13ClFN5O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.722272 |
| S2 | C14 | 1.772462 |
| S2 | O6 | 1.444881 |
| S2 | O5 | 1.445741 |
| S2 | N10 | 1.652697 |
| F3 | C23 | 1.322513 |
| O4 | C26 | 1.450077 |
| O4 | C18 | 1.295026 |
| O7 | C25 | 1.317341 |
| O7 | C28 | 1.431545 |
| O8 | C25 | 1.210766 |
| N9 | C15 | 1.371935 |
| N9 | C18 | 1.363799 |
| N9 | N11 | 1.339548 |
| N10 | C16 | 1.413894 |
| N10 | H29 | 1.017419 |
| N11 | C14 | 1.303247 |
| N12 | C14 | 1.333793 |
| N12 | C15 | 1.319065 |
| N13 | C18 | 1.293205 |
| N13 | C23 | 1.332034 |
| C15 | C20 | 1.400824 |
| C16 | C17 | 1.404987 |
| C16 | C19 | 1.393560 |
| C17 | C25 | 1.490033 |
| C17 | C21 | 1.391041 |
| C19 | C22 | 1.386253 |
| C20 | H30 | 1.079074 |
| C20 | C23 | 1.359079 |
| C21 | H31 | 1.080215 |
| C21 | C24 | 1.384336 |
| C22 | H32 | 1.081217 |
| C22 | C24 | 1.382360 |
| C24 | H33 | 1.080897 |
| C26 | H35 | 1.089145 |
| C26 | H34 | 1.087047 |
| C26 | C27 | 1.507317 |
| C27 | H37 | 1.090107 |
| C27 | H38 | 1.088878 |
| C27 | H36 | 1.089488 |
| C28 | H40 | 1.090938 |
| C28 | H39 | 1.090571 |
| C28 | H41 | 1.086667 |
Solvation input
| CPCM Dielectric | -0.05459424Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2187.70405532 | Eh |
| Nuclear Repulsion | 3226.96777587 | Eh |
| Electronic Energy | -5414.67183119 | Eh |
| One Electron Energy | -9423.71167658 | Eh |
| Two Electron Energy | 4009.03984539 | Eh |
| Potential Energy | -4368.74115658 | Eh |
| Kinetic Energy | 2181.03710126 | Eh |
| Virial Ratio | 2.00305678 | |
| Dispersion correction | -0.025816177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.54513 | 18.20244 | -2.34268 |
| y | -17.47897 | 15.21926 | -2.25971 |
| z | -9.79507 | 6.00486 | -3.79021 |
| μ [Debye] | 12.69886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2187.70405532 | Eh |
| Final Single Point Energy | -2187.7298715 | |
| CPCM Dielectric | -0.05459424 | Eh |
| Nuclear Repulsion | 3226.96777587 | Eh |
| Dispersion correction | -0.025816177 | Eh |
Report data
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